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17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Methylenecyclopropene
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# Comment :
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# code : CFOUR
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# method : CCSDT,6-31+G(d)
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,0
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.37 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.66 _ _ false
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1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false
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1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.18 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false
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